1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea

C22H21N5O3S — CID 122183078

About 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea (PubChem CID 122183078) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea
• PubChem CID: 122183078
• Molecular Formula: C22H21N5O3S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.14
• IUPAC Name: 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4ccsc4)n3)c2)on1
• InChI: InChI=1S/C22H21N5O3S/c1-22(2,3)18-10-19(30-27-18)26-21(28)24-15-5-4-6-16(9-15)29-20-12-23-11-17(25-20)14-7-8-31-13-14/h4-13H,1-3H3,(H2,24,26,28)
• InChIKey: VQSNAAMGQLWODC-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 102.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea?

The IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea (CID 122183078) is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea?

The canonical SMILES for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4ccsc4)n3)c2)on1.

What is the InChIKey of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea?

The InChIKey is VQSNAAMGQLWODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-22(2,3)18-10-19(30-27-18)26-21(28)24-15-5-4-6-16(9-15)29-20-12-23-11-17(25-20)14-7-8-31-13-14/h4-13H,1-3H3,(H2,24,26,28).

What are the key properties of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea?

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea has a molecular weight of 435.51 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea is sourced from PubChem (CID 122183078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).